GENERAL INFO

Title: 000293648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H33NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -758.422293636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7107 0.2126 -1.7316 1.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2971 -116.5361 -118.0242 -0.4084 -0.0208 -1.5463

JOB |

Energies

Energy Value Units
SCF Done: -758.422295992 Eh
Zero-point correction 0.461483 Eh
Thermal correction to Energy 0.484745 Eh
Thermal correction to Enthalpy 0.485690 Eh
Thermal correction to Gibbs Free Energy 0.409951 Eh
Sum of electronic and zero-point Energies -757.960813 Eh
Sum of electronic and thermal Energies -757.937551 Eh
Sum of electronic and thermal Enthalpies -757.936606 Eh
Sum of electronic and thermal Free Energies -758.012345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7618 -0.0968 -1.7201 1.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2454 -116.7453 -117.8659 -0.4347 0.1569 1.6162

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